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COMGENEX-ZINC06766966

 MMsINC code: MMs01202428
Type: Neutral
Formula: C22H25N3O4
SMILES:   O=C1N(c2cc(C)c(cc2)C)C(=O)N(c2c1cccc2)C(C(=O)NCCOC)C
InChI:   InChI=1/C22H25N3O4/c1-14-9-10-17(13-15(14)2)25-21(27)18-7-5-6-8-19(18)24(22(25)28)16(3)20(26)23-11-12-29-4/h5-10,13,16H,11-12H2,1-4H3,(H,23,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -5.14004  SlogP: 3.04134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957997  Sterimol/B1: 2.46726  Sterimol/B2: 3.81944  Sterimol/B3: 4.87262
  Sterimol/B4: 10.3435  Sterimol/L: 18.0064 
 
 Surface and Volume Properties
  Accessible surface: 687.122  Positive charged surface: 463.535  Negative charged surface: 223.588  Volume: 381.75
  Hydrophobic surface: 592.498  Hydrophilic surface: 94.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.